N-cyclopropyl-1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 776160
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c12n(c(c(n1)C)CN1CCC(N3CCC(C(=O)NC4CC4)CC3)CC1)ccs2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1c(C)nc2n1ccs2)NC1CC1
• InChI: InChI=1S/C21H31N5OS/c1-15-19(26-12-13-28-21(26)22-15)14-24-8-6-18(7-9-24)25-10-4-16(5-11-25)20(27)23-17-2-3-17/h12-13,16-18H,2-11,14H2,1H3,(H,23,27)
• InChIKey: RTFDBKBFHZQVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4180007
• LogD (pH = 7.4): -1.7006406
• Log P: 0.76823354
• 摩尔折射率: 124.2872 cm^3
• 极化性: 43.438007 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.98
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5